N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 463734
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H29N5O2/c1-15-19(16(2)24-23-15)10-12-25(3)21(28)17-7-8-20(27)26(14-17)13-9-18-6-4-5-11-22-18/h4-6,11,17H,7-10,12-14H2,1-3H3,(H,23,24)
• InChIKey: YFVQVGFPTDSVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53386617
• LogD (pH = 7.4): 0.58060473
• Log P: 0.5812321
• 摩尔折射率: 108.8862 cm^3
• 极化性: 41.30744 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.73
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7